3DA6
Crystal Structure of human JNK3 complexed with N-(3-methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-04-13 |
Detector | RIGAKU SATURN 92 |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.483, 71.283, 106.957 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.720 - 2.000 |
R-factor | 0.25931 |
Rwork | 0.256 |
R-free | 0.31951 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.029 |
RMSD bond angle | 2.335 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Number of reflections | 25873 | |
Completeness [%] | 92.7 | 98.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 100mM HEPES/HCl, pH7.5 , 20mM 2-Mercaptoethanol , 27% PEG 550MME, VAPOR DIFFUSION, HANGING DROP, temperature 277K |